(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C30H37N3O9S — CID 6011895

About (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6011895) has the molecular formula C30H37N3O9S and a molecular weight of 615.71 g/mol. Its IUPAC name is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6011895
• Molecular Formula: C30H37N3O9S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.23
• IUPAC Name: (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C30H37N3O9S/c1-39-24-9-6-22(20-25(24)40-2)27-26(29(35)30(36)33(27)11-3-10-31-12-16-41-17-13-31)28(34)21-4-7-23(8-5-21)43(37,38)32-14-18-42-19-15-32/h4-9,20,27,34H,3,10-19H2,1-2H3/b28-26+
• InChIKey: IFQRFNSPYQTPGW-BYCLXTJYSA-N
• XLogP: 1.87
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6011895) is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is IFQRFNSPYQTPGW-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H37N3O9S/c1-39-24-9-6-22(20-25(24)40-2)27-26(29(35)30(36)33(27)11-3-10-31-12-16-41-17-13-31)28(34)21-4-7-23(8-5-21)43(37,38)32-14-18-42-19-15-32/h4-9,20,27,34H,3,10-19H2,1-2H3/b28-26+.

What are the key properties of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 615.71 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6011895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).